3-{1-[5-(1-benzofuran-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-5-methyl-4H-1,2,4-triazole

• ChemBase编号: 823782
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2c(occ2)cc1)C(c1nnc([nH]1)C)C
• Canonical SMILES: Cc1nnc([nH]1)C(n1cnc(c1c1ccc2c(c1)cco2)c1ccccc1)C
• InChI: InChI=1S/C22H19N5O/c1-14(22-24-15(2)25-26-22)27-13-23-20(16-6-4-3-5-7-16)21(27)18-8-9-19-17(12-18)10-11-28-19/h3-14H,1-2H3,(H,24,25,26)
• InChIKey: BEKXPEPXINDILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(1-benzofuran-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-5-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{1-[5-(1-benzofuran-5-yl)-4-phenylimidazol-1-yl]ethyl}-5-methyl-4H-1,2,4-triazole
• 别名: 3-{1-[5-(1-benzofuran-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-5-methyl-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.912629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0358636
• LogD (pH = 7.4): 3.2445521
• Log P: 3.2484243
• 摩尔折射率: 108.5737 cm^3
• 极化性: 44.409462 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.71
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4